TABLE 1.
Urinary BAs and standard BAs
| Number | In Figure | Rt. (min) | Negative Mode | Structures | Concentration in Urine (μmol/l) (mean ± SD) | |
| Q1 Ion (m/z) | Q3 Ion (m/z) | |||||
| TriOH cholanic acids and their conjugates: | ||||||
| 1 | 3A, 4A | 20.41 | 407.4a | TriOH BA | 0.31 ± 0.01 | |
| 2 | 3A, 4A | 21.36 | 407.4 | TriOH BA | 0.17 ± 0.01 | |
| 3 | 3A, 4A | 23.76 | 407.4 | TriOH BA | 0.18 ± 0.01 | |
| 4 | 3A, 4A | 24.98 | 407.4 | TriOH BA | 0.09 ± 0.00 | |
| 5 + S1 | 3A, 4A | 27.02 | 407.4 | ωMCA | 0.57 ± 0.02 | |
| 6 | 3A, 4A | 28.47 | 407.4 | TriOH BA | 0.15 ± 0.01 | |
| S2 | 3A | 28.87 | 407.4 | αMCA | n.d. | |
| S3 | 3A | 30.61 | 407.4 | βMCA | n.d. | |
| 7 + S4 | 3A, 4A | 31.58 | 407.4 | γMCA | 8.11 ± 0.22 | |
| S5 | 3A | 32.16 | 407.4 | CA | n.d. | |
| 8 | 3B, 4B | 13.18 | 514.6 | 124.0 | T-triOH BA | 11.24 ± 0.37 |
| S6 | 3B | 14.85 | 514.6 | 124.0 | T-αMCA | n.d. |
| 9 + S7 | 3B, 4B | 15.42 | 514.6 | 124.0 | T-βMCA | 2.30 ± 0.10 |
| 10 | 3B, 4B | 15.87 | 514.6 | 124.0 | T-triOH BA | 0.42 ± 0.08 |
| S8 | 3B | 17.96 | 514.6 | 124.0 | T-γMCA | n.d. |
| S9 | 3B | 21.34 | 514.6 | 124.0 | T-CA | n.d. |
| 11 | 4C | 14.48 | 464.6 | 74.0 | G-triOH BA | 0.15 ± 0.01 |
| 12 | 4C | 16.89 | 464.6 | 74.0 | G-triOH BA | 0.18 ± 0.01 |
| 13 | 4C | 17.23 | 464.6 | 74.0 | G-triOH BA | 0.04 ± 0.02 |
| 14 | 4C | 20.29 | 464.6 | 74.0 | G-triOH BA | 0.04 ± 0.00 |
| 15 | 4C | 21.74 | 464.6 | 74.0 | G-triOH BA | 0.04 ± 0.00 |
| 16 + S10 | 3C, 4C | 25.15 | 464.6 | 74.0 | G-γMCA | 0.12 ± 0.01 |
| S11 | 3C | 28.37 | 464.6 | 74.0 | G-CA | n.d. |
| 17 | 4D | 18.32 | 583.7 | 407.4 | ωMCA-6-GlcUA | 0.51 ± 0.01 |
| 18 | 4D | 19.08 | 583.7 | 407.4 | βMCA-6-GlcUA | 0.06 ± 0.00 |
| 19 | 4D | 20.76 | 583.7 | 407.4 | TriOH BA-GlcUA | 0.01 ± 0.00 |
| 20 | 4G | 2.89 | 377.9 | 97.0 | T-triOH BA-S-6-Glc | 1.83 ± 0.35 |
| 756.9 | 97.0 | |||||
| 756.9 | 124.0 | |||||
| 20a | 4H | 2.82 | 296.9 | 97.0 | T-triOH BA-S | 1.61 ± 0.04 |
| 21 | 4I | 2.67 | 294.9 | 97.0 | T-diOH BA-Δ4-3-one-S | 11.55 ± 0.29 |
| 590.7 | 97.0 | |||||
| 590.7 | 124.0 | |||||
| 22 | 4J | 2.58 | 396.4 | 97.0 | T-diOH BA-Δ4-3-one-S-GlcNAc | 6.10 ± 0.16 |
| 793.9 | 97.0 | |||||
| 793.9 | 124.0 | |||||
| 23 | 4K | 2.90 | 384.9 | 97.0 | T-triOH BA-S-6-GlcUA | 2.70 ± 0.90 |
| 770.8 | 97.0 | |||||
| 770.8 | 124.0 | |||||
| 24 | 4L | 2.83 | 382.9 | 97.0 | T-diOH BA-Δ4-3-one-S-6-GlcUA | 1.27 ± 0.25 |
| 766.8 | 97.0 | |||||
| 766.8 | 124.0 | |||||
| 25 | 4M | 16.03 | 510.6 | 124.0 | T-diOH-Δ4-3-one | 0.99 ± 0.11 |
| 25a | 4N | 31.25 | 403.4 | 403.4 | DiOH-Δ4-3-one | 0.39 ± 0.09 |
| DiOH cholanic acids and their conjugates: | ||||||
| 26 + S12 | 3D,5A | 32.15 | 391.4a | MDCA | Traceb | |
| S13 | 3D | 32.55 | 391.4 | UDCA | n.d. | |
| 27 + S14 | 3D,5A | 32.55 | 391.4 | HDCA | Trace | |
| S15 | 3D | 33.44 | 391.4 | isoDCA | n.d. | |
| 28 + S16 | 3D,5A | 34.61 | 391.4 | CDCA | Trace | |
| 29 + S17 | 3D,5A | 34.99 | 391.4 | DCA | Trace | |
| S18 | 3D | 37.83 | 391.4 | 3-DCA | n.d. | |
| S19 | 3E | 21.10 | 498.6 | 124.0 | T-UDCA | n.d. |
| S20 | 3E | 21.17 | 498.6 | 124.0 | T-HDCA | n.d. |
| S21 | 3E | 28.84 | 498.6 | 124.0 | T-CDCA | n.d. |
| S22 | 3E | 30.83 | 498.6 | 124.0 | T-DCA | n.d. |
| 30 | 3F,5B | 26.17 | 448.6 | 74.0 | G-diOH BA | 0.01 ± 0.00 |
| 31 | 3F,5B | 27.13 | 448.6 | 74.0 | G-diOH BA | 0.01 ± 0.00 |
| S23 | 3F | 29.59 | 448.6 | 74.0 | G-UDCA | n.d. |
| 32 + S24 | 3F,5B | 29.59 | 448.6 | 74.0 | G-HDCA | 0.01 ± 0.00 |
| 33 + S25 | 3F,5B | 32.23 | 448.6 | 74.0 | G-CDCA | Trace |
| S26 | 3F,5B | 32.65 | 448.6 | 74.0 | G-DCA | n.d. |
| 34 | 5C | 23.21 | 567.7 | 391.4 | DiOH BA-GlcUA | Trace |
| 35 | 5C | 24.81 | 567.7 | 391.4 | DiOH BA-GlcUA | Trace |
| 36 | 5C | 29.18 | 567.7 | 391.4 | MDCA-6-GlcUA | 0.05 ± 0.01 |
| 37 | 5C | 31.01 | 567.7 | 391.4 | HDCA-6-GlcUA | 0.23 ± 0.04 |
| 38 | 5C | 31.35 | 567.7 | 391.4 | CDCA-6-GlcUA | 0.02 ± 0.00 |
| 39 | 5C | 32.11 | 567.7 | 391.4 | DCA-6-GlcUA | Trace |
| 40 | 5D | 22.40 | 594.8 | 391.4 | DiOH BA-GlcNAc | Trace |
| 41 | 5D | 23.57 | 594.8 | 391.4 | DiOH BA-GlcNAc | 0.01 ± 0.00 |
| 42 | 5E | 11.03 | 624.7624.7 | 74.0391.4 | G-diOH BA-GlcNAc | 0.04 ± 0.00 |
| 42a | 5B | 28.60 | 448.6 | 74.0 | G-diOH BA | 0.03 ± 0.00 |
| S27 | 3G | 27.67 | 471.6 | 97.0 | UDCA-3S | n.d. |
| 43 | 3G,5F | 27.67 | 471.6 | 97.0 | HDCA-3S | Trace |
| 44 | 3G,5F | 30.91 | 471.6 | 97.0 | DiOH BA-3S | 0.01 ± 0.00 |
| 45 + S28 | 3G,5F | 32.29 | 471.6 | 97.0 | CDCA-3S | 0.03 ± 0.00 |
| 46 | 5G | 2.97 | 288.9 | 97.0 | T-HDCA-3S | 0.05 ± 0.01 |
| 578.8 | 97.0 | |||||
| 578.8 | 124.0 | |||||
| 47 | 5G | 11.90 | 288.9 | 97.0 | T-diOH BA-3S | 0.02 ± 0.00 |
| 48 | 5G | 13.26 | 288.9 | 97.0 | T-CDCA-3S | 0.08 ± 0.00 |
| 49 | 5H | 2.81 | 286.9 | 97.0 | T-monoOH BA-Δ4-3-one-S | 0.14 ± 0.03 |
| 574.7 | 97.0 | |||||
| 574.7 | 124.0 | |||||
| 50 | 5I | 2.66 | 390.4 | 97.0 | T-diOH-S-GlcNAc | 0.17 ± 0.03 |
| 781.9 | 97.0 | |||||
| 781.9 | 124.0 | |||||
| 51 | 5I | 2.82 | 390.4 | 97.0 | T-diOH-S-GlcNAc | 3.10 ± 0.61 |
| 781.9 | 97.0 | |||||
| 781.9 | 124.0 | |||||
| TetraOH cholanic acids and their conjugates: | ||||||
| 52 | 6A | 16.17 | 423.4a | TetraOH BA | 0.05 ± 0.00 | |
| 53 | 6A | 19.18 | 423.4 | TetraOH BA | 0.06 ± 0.00 | |
| 54 | 6A | 19.97 | 423.4 | TetraOH BA | 0.06 ± 0.01 | |
| 55 | 6A | 21.08 | 423.4 | TetraOH BA | 0.02 ± 0.00 | |
| 56 | 6A | 24.77 | 423.4 | TetraOH BA | 0.01 ± 0.00 | |
| 57 | 6A | 27.79 | 423.4 | TetraOH BA | 0.06 ± 0.00 | |
| 58 | 6B | 15.51 | 530.6 | 124.1 | T-tetraOH BA | 1.30 ± 0.08 |
| 59 | 6C | 14.50 | 480.6 | 74.0 | G-tetraOH BA | 0.13 ± 0.00 |
| 60 | 6C | 16.58 | 480.6 | 74.0 | G-tetraOH BA | 0.04 ± 0.00 |
| 61 | 6C | 18.68 | 480.6 | 74.0 | G-tetraOH BA | 0.12 ± 0.01 |
| 62 | 6D | 2.58 | 679.8 | 97.0 | TetraOH BA-S-GlcUA | 0.03 ± 0.00 |
| 63 | 6D | 2.73 | 679.8 | 97.0 | TetraOH BA-S-GlcUA | 0.02 ± 0.00 |
| 64 | 6E | 2.51 | 665.8 | 97.0 | TetraOH BA-S-Glc | 0.01 ± 0.00 |
| 65 | 6E | 2.66 | 665.8 | 97.0 | TetraOH BA-S-Glc | 0.05 ± 0.00 |
| 66 | 6F | 2.76 | 304.9 | 97.0 | T-tetraOH-S | 0.04 ± 0.00 |
| 610.8 | 97.0 | |||||
| 610.8 | 124.0 | |||||
| 67 | 6F | 2.88 | 304.9 | 97.0 | T-tetraOH-S | 0.06 ± 0.00 |
| 610.8 | 97.0 | |||||
| 610.8 | 124.0 | |||||
| 68 | 6G | 2.59 | 392.9 | 97.0 | T-tetraOH BA-S-GlcUA | 0.13 ± 0.01 |
| 786.8 | 97.0 | |||||
| 786.8 | 124.0 | |||||
| 69 | 6G | 2.73 | 392.9 | 97.0 | T-tetraOH BA-S-GlcUA | 0.21 ± 0.01 |
| 786.8 | 97.0 | |||||
| 786.8 | 124.0 | |||||
| 70 | 6H | 2.82 | 390.9 | 97.0 | T-triOH BA-Δ4-3-one-S-GlcUA | 6.41 ± 0.04 |
| 782.8 | 97.0 | |||||
| 782.8 | 124.0 | |||||
| 71 | 6I | 2.61 | 406.4 | 97.0 | T-tetraOH BA-S-GlcNAc | 0.24 ± 0.03 |
| 813.9 | 97.0 | |||||
| 813.9 | 124.0 | |||||
| 72 | 6I | 2.91 | 406.4 | 97.0 | T-tetraOH BA-S-GlcNAc | 0.04 ± 0.01 |
| 813.9 | 97.0 | |||||
| 813.9 | 124.0 | |||||
| 73 | 6J | 2.60 | 404.4 | 97.0 | T-triOH BA-Δ4-3-one-S-GlcNAC | 0.01 ± 0.00 |
| 809.8 | 97.0 | |||||
| 809.8 | 124.0 | |||||
| 74 | 6J | 2.75 | 404.4 | 97.0 | T-triOH BA-Δ4-3-one-S-GlcNAC | 0.04 ± 0.01 |
| 809.8 | 97.0 | |||||
| 809.8 | 124.0 | |||||
| 75 | 6K | 2.92 | 385.9 | 97.0 | T-tetraOH BA-S-Glc | 0.15 ± 0.01 |
| 772.9 | 97.0 | |||||
| 772.9 | 124.0 | |||||
| 76 | 6L | 2.69 | 383.9 | 97.0 | T-triOH BA-Δ4-3-one-S-Glc | 0.09 ± 0.01 |
| 768.8 | 97.0 | |||||
| 768.8 | 124.0 | |||||
| MonoOH cholanic acids and their conjugates: | ||||||
| 77+S29 | 3H,7A | 33.54 | 375.4a | alloLCA | 0.05 ± 0.00 | |
| S30 | 3H | 37.54 | 375.4 | isoLCA | n.d. | |
| 78+S31 | 3H,7A | 39.09 | 375.4 | LCA | Trace | |
| S32 | 3I | 34.43 | 482.6 | 124.0 | T-LCA | n.d. |
| 79 | 3J,7B | 11.62 | 432.6 | 74.0 | G-monoOH BA | 0.03 ± 0.00 |
| 80 | 3J,7B | 12.75 | 432.6 | 74.0 | G-monoOH BA | 0.03 ± 0.00 |
| S33 | 3J | 35.01 | 432.6 | 74.0 | G-LCA | n.d. |
| S34 | 3J,3K | 32.21 | 255.8 | 97.0 | G-LCA-3S | n.d. |
| 432.6 | 74.0 | |||||
| 81 | 7C | 2.83 | 455.6 | 97.0 | MonoOH BA-S | 0.84 ± 0.13 |
| 82 | 7D | 15.42 | 551.7 | 375.4 | MonoOH BA-GlcUA | 1.76 ± 0.05 |
| 83 | 7D | 21.04 | 551.7 | 375.4 | MonoOH BA-GlcUA | 1.51 ± 0.53 |
| 84 | 7D | 25.15 | 551.7 | 375.4 | MonoOH BA-GlcUA | 0.85 ± 0.18 |
| 85 | 7E | 2.75 | 658.8 | 124.0 | T-monoOH BA-GlcUA | 2.14 ± 0.11 |
| 86 | 7E | 2.83 | 658.8 | 124.0 | T-monoOH BA-GlcUA | 2.10 ± 0.20 |
triOH BA-Δ4-3-one, trihydroxy-3-oxo-4-cholanoic acid; diOH BA-Δ4-3-one, dihydroxy-3-oxo-4-cholanoic acid; n.d., not detected.
a
a A selected ion [M-H]− was used to monitor FBAs.
b
b Trace: calculated value was less than 0.01 μmol/l in urine.